smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)CCS(=O)(=O)Nc1cccc(B(O)O)c1 606241649 OLPVUMWZGDITLB-UHFFFAOYSA-N 272.135 -1.330 50 50 CAGA COC(=O)CCNC(=O)c1ccc(B(O)O)cc1 169808851 NROXSDVUSUSOLU-UHFFFAOYSA-N 251.047 -1.341 50 50 CAGA Nc1cc(B(O)O)cc(C(=O)N2CCOCC2)c1 169978014 CKXOOFBRAGWZHT-UHFFFAOYSA-N 250.063 -1.579 50 50 CAGA O=C1CN(CCN2CC(=O)OC(=O)C2)CC(=O)O1 95670870 POLIXZIAIMAECK-UHFFFAOYSA-N 256.214 -2.243 50 50 CAGA CNC(=S)NNC(=O)c1ccc(B(O)O)cc1 169745360 CLSXNKYLPSMHPY-UHFFFAOYSA-N 253.092 -1.895 50 50 CAGA in-vitro O=C(c1ccc(B(O)O)cc1)N1CCN(CCO)CC1 169745284 PKQLDPHGOUXRBL-UHFFFAOYSA-N 278.117 -1.884 50 50 CAGA in-vitro O=C(NCCCl)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 101132300 NJVHHCAFWAZGFB-DWOUCZDBSA-N 284.696 -2.676 50 50 CAGA CN(C)S(=O)(=O)NCc1ccc(B(O)O)cc1 404949631 ILGRPFGXQVLKML-UHFFFAOYSA-N 258.108 -1.738 50 50 CAGA CN(N=O)C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 201026331 ZSJLQEPLLKMAKR-VOQCIKJUSA-N 265.222 -2.891 50 50 CAGA biogenic O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O)c1cccnc1 101921903 COFYQNJKFRISJF-RRXPMGMLSA-N 295.251 -2.195 50 50 CAGA CC(=O)OCC(=O)N(N)[C@H]1CCS(=O)(=O)C1 757129184 TWGSNAWSHMBSFA-ZETCQYMHSA-N 250.276 -1.561 50 50 CAGA CO[C@@H]1O[C@H]([C@H](O)C(=O)NNc2ccccc2)[C@@H](O)[C@H]1O 257345603 CIXSAMRBAINFOX-VGDATSSVSA-N 298.295 -1.416 50 50 CAGA O=S(=O)(c1ccccc1B(O)O)n1ccnc1 170002127 XQUOKFIHIUWXKN-UHFFFAOYSA-N 252.060 -1.200 50 50 CAGA O=S(=O)(c1ccc(B(O)O)cc1F)N1CCOCC1 230552356 KMIWFPHRSFCXTC-UHFFFAOYSA-N 289.093 -1.474 50 50 CAGA CCOC(=O)CC(=O)NCCC[Si](O)(O)O 675072765 LIZSLYKVZAUGFH-UHFFFAOYSA-N 251.311 -1.638 50 50 CAGA CN(C)S(=O)(=O)n1nc(C(F)(F)F)cc1B(O)O 169988582 WFBZMPJFLMPESL-UHFFFAOYSA-N 287.028 -1.764 50 50 CAGA OB(O)c1ccc(-c2ccc(B(O)O)s2)s1 169904344 GERFEEQVJFVEBC-UHFFFAOYSA-N 253.906 -1.164 50 50 CAGA in-vitro O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O)c1cccnc1 215982770 COFYQNJKFRISJF-IXJCVZTISA-N 295.251 -2.195 50 50 CAGA O=C1NC(=O)C(=CNNC(=O)c2ccccc2O)C(=O)N1 13569615 SZMDVEQOMXJKSR-UHFFFAOYSA-N 290.235 -1.124 50 50 CAGA CO[C@@H]1O[C@H]([C@H](O)C(=O)NNc2ccccc2)[C@H](O)[C@H]1O 257345602 CIXSAMRBAINFOX-CFDXXZMTSA-N 298.295 -1.416 50 50 CAGA O=C(NCCCl)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O 257346514 NJVHHCAFWAZGFB-RZUNNTJFSA-N 284.696 -2.676 50 50 CAGA O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O)c1cccnc1 257355759 COFYQNJKFRISJF-RYFXCFNLSA-N 295.251 -2.195 50 50 CAGA COC(=O)CN(CC(=O)OC)NC(=O)CCC(=O)O 2273428 OMWHXRIMKFOIGW-UHFFFAOYSA-N 276.245 -1.470 50 50 CAGA O=C(NCCCl)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O 257346513 NJVHHCAFWAZGFB-IMFYSGRJSA-N 284.696 -2.676 50 50 CAGA CN(N=O)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 3995968 ZSJLQEPLLKMAKR-NYMZXIIRSA-N 265.222 -2.891 50 50 CAGA in-man O=S(=O)(c1ccc(B(O)O)cc1)n1cccn1 169745092 JEIPACYLLOVWOL-UHFFFAOYSA-N 252.060 -1.200 50 50 CAGA OB(O)c1ccc2oc3ccc(B(O)O)cc3c2c1 498049432 VKVRMVMMRAFRMP-UHFFFAOYSA-N 255.831 -1.054 50 50 CAGA O=C(c1cc(B(O)O)cc([N+](=O)[O-])c1)N1CCOCC1 169745335 GKGNPJBVECYLOT-UHFFFAOYSA-N 280.045 -1.253 50 50 CAGA CC(C)=NNC(=O)[C@@H](O)[C@@H](O)C(=O)NN=C(C)C 16671022 GTOSLOVUESOCMK-OCAPTIKFSA-N 258.278 -1.268 50 50 CAGA O=C(NCCN1CCOCC1)c1cccc(B(O)O)c1 169745488 VNYOQQCZFZATKV-UHFFFAOYSA-N 278.117 -1.572 50 50 CAGA CCN1CCN(S(=O)(=O)c2cccc(B(O)O)c2)CC1 230526050 NFWJVZXAZRUCKZ-UHFFFAOYSA-N 298.173 -1.307 50 50 CAGA CN1CCN(CCOc2cccc(B(O)O)c2)CC1 201431069 UTPNXWIONRVFON-UHFFFAOYSA-N 264.134 -1.007 50 50 CAGA NC(=O)NN=CC(=NNC(N)=O)[C@H](O)[C@@H](O)[C@@H](O)CO 252678861 GVIQLIUQGMZZEW-ZLUOBGJFSA-N 292.252 -4.260 50 50 CAGA biogenic CCCCOc1c(B(O)O)cc(C)cc1B(O)O 169934488 VYGSXRMCYRFRHS-UHFFFAOYSA-N 251.884 -1.466 50 50 CAGA in-vitro O=S(=O)(NC1CC1)c1cc(B(O)O)ccc1F 514287112 ZJPMEWVKMAFZRZ-UHFFFAOYSA-N 259.067 -1.054 50 50 CAGA O=C(NCCN1CCOCC1)c1ccc(B(O)O)cc1 169743997 SFJAUBYTKBOMQG-UHFFFAOYSA-N 278.117 -1.572 50 50 CAGA COC(=O)C1CCN(c2ncc(B(O)O)cn2)CC1 169747334 KBNOLNOVDAQIAK-UHFFFAOYSA-N 265.078 -1.454 50 50 CAGA O=C(N[C@@H]1NCCS1)c1cccc(B(O)O)c1 169745768 WWWGENIRBMCXTK-JTQLQIEISA-N 252.104 -1.284 50 50 CAGA CONS(=O)(=O)c1cc(B(O)O)ccc1OC 230551140 JNGWWVVDZQGZHP-UHFFFAOYSA-N 261.064 -1.785 50 50 CAGA O=C(NNc1ccccc1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 16490220 BOJPTTLENHUOHV-LMLFDSFASA-N 286.284 -2.434 50 50 CAGA N[C@@H]1NC(=O)NC(=O)[C@H]1I 96032212 XDNVTMUISKGSDB-NHYDCYSISA-N 255.015 -1.086 50 50 CAGA NC(=O)NN=CC(=NNC(N)=O)[C@H](O)[C@H](O)[C@H](O)CO 252678859 GVIQLIUQGMZZEW-NGJCXOISSA-N 292.252 -4.260 50 50 CAGA biogenic O=C(NCCCl)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 17004327 NJVHHCAFWAZGFB-OZRXBMAMSA-N 284.696 -2.676 50 50 CAGA NC(=O)NN=CC(=NNC(N)=O)[C@H](O)[C@H](O)[C@@H](O)CO 252678858 GVIQLIUQGMZZEW-HCWXCVPCSA-N 292.252 -4.260 50 50 CAGA biogenic O=S(=O)(NC1CC1)c1ccc(B(O)O)cc1F 230551979 VGJJBKGUWRZZLA-UHFFFAOYSA-N 259.067 -1.054 50 50 CAGA CN(C)CCNC(=O)c1cc(F)cc(B(O)O)c1 230549683 KDKFHMPSXMAELD-UHFFFAOYSA-N 254.070 -1.203 50 50 CAGA Nc1nonc1C(=O)NN=c1c(=O)c2ccccc2c1=O 192035 OSTPLCUDFUZJPT-UHFFFAOYSA-N 285.219 -1.353 50 50 CAGA O=C(c1cc(B(O)O)ccn1)N(CCO)CCO 169978159 FBGHVTAWTTUVPO-UHFFFAOYSA-N 254.051 -2.812 50 50 CAGA O=C(c1ccc(B(O)O)c(F)c1)N1CCOCC1 169744525 QOOPQYLLXBKXQI-UHFFFAOYSA-N 253.038 -1.022 50 50 CAGA CN(Cc1ccc(B(O)O)cc1)Cc1ccc(B(O)O)cc1 230558001 YVQXVCDRXXXRBZ-UHFFFAOYSA-N 298.944 -1.322 50 50 CAGA CCN1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1 170002193 XYNOKACGLGJGID-UHFFFAOYSA-N 298.173 -1.307 50 50 CAGA NC(=O)N/N=C(/C=N/NC(N)=O)[C@H](O)[C@@H](O)[C@H](O)CO 252693887 GVIQLIUQGMZZEW-BQAXMBBKSA-N 292.252 -4.260 50 50 CAGA CON(C)C(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1 169745423 RJGIEMNJBJFOMQ-UHFFFAOYSA-N 254.007 -1.092 50 50 CAGA CC1(C)[C@@H]2SCC(=O)N2CCN1CC(=O)NN 35896959 WFOSPHPMCGIEQZ-VIFPVBQESA-N 258.347 -1.028 50 50 CAGA CCNCCNC(=O)c1cc(F)cc(B(O)O)c1 169744306 BGUHDVCROSGNPJ-UHFFFAOYSA-N 254.070 -1.155 50 50 CAGA O=C(NNc1ccccc1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 16490216 BOJPTTLENHUOHV-LNFKQOIKSA-N 286.284 -2.434 50 50 CAGA O=C(c1cccc(B(O)O)c1)N1CCN(CCO)CC1 169745096 JNYBKLWLMBEPIN-UHFFFAOYSA-N 278.117 -1.884 50 50 CAGA in-vitro O[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)Cl)[C@H](O)Cl 101022330 AAIKUGYQPOPADO-FUHDGFEASA-N 251.062 -2.456 50 50 CAGA N[C@H]1NC(=O)NC(=O)[C@H]1I 96032214 XDNVTMUISKGSDB-LWMBPPNESA-N 255.015 -1.086 50 50 CAGA O=S(=O)(c1ccccc1B(O)O)N1CCOCC1 169747972 BZFBAPLYGJEVGH-UHFFFAOYSA-N 271.103 -1.613 50 50 CAGA in-vitro NNC(=O)c1cc(C(=O)NN)cc(S(=O)(=O)O)c1 2897790 SNFHZPUTZZMNFL-UHFFFAOYSA-N 274.258 -1.860 50 50 CAGA COc1ccc(S(=O)(=O)NC2CC2)cc1B(O)O 230548034 ULCCIKNCYFZGNV-UHFFFAOYSA-N 271.103 -1.184 50 50 CAGA O=C(c1ccc(F)cc1B(O)O)N1CCOCC1 169746536 XSMRDMHBUWMLBL-UHFFFAOYSA-N 253.038 -1.022 50 50 CAGA CCC(=O)NS(=O)(=O)c1ccc(B(O)O)cc1 169746387 VWEYACLFMKWFQC-UHFFFAOYSA-N 257.076 -1.419 50 50 CAGA in-vitro O=C(N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccncc1 15636586 OQAVOTYRCZUZIX-PFWQAPQISA-N 299.283 -2.767 50 50 CAGA CC(C)(C)NS(=O)(=O)c1cncc(B(O)O)c1 206197672 BHXPLHQBIOVPCK-UHFFFAOYSA-N 258.108 -1.162 50 50 CAGA O=C(c1ccc(B(O)O)cc1F)N1CCOCC1 169744304 PCOQCLUJTVPMSY-UHFFFAOYSA-N 253.038 -1.022 50 50 CAGA O=C(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccncc1 4951630 OQAVOTYRCZUZIX-RFTGGMBISA-N 299.283 -2.767 50 50 CAGA N[C@@H](CO)C(=O)N/N=C/c1ccc(O)c(O)c1O 19640421 ZYTUVQILDHABLA-YBCRUCGMSA-N 255.230 -1.427 50 50 CAGA in-vitro Cc1ccc(S(=O)(=O)N2CCNCC2)cc1B(O)O 514281546 STXXDFPCUCKAFQ-UHFFFAOYSA-N 284.146 -1.731 50 50 CAGA O=C(O)COCC(=O)NNC(=O)c1ccncc1 2156063 PTPZRBOAFFKHRR-UHFFFAOYSA-N 253.214 -1.056 50 50 CAGA O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O)c1ccncc1 101921914 ZBRCAASZBMWIDA-RRXPMGMLSA-N 295.251 -2.195 50 50 CAGA OCCN1CCN(Cc2ccc(B(O)O)cc2)CC1 230525315 VOHLWGUSNUPVMD-UHFFFAOYSA-N 264.134 -1.524 50 50 CAGA O=S(=O)(c1cccc(B(O)O)c1)N1CCNCC1 230525993 GXJWYWVWWVRJAU-UHFFFAOYSA-N 270.119 -2.040 50 50 CAGA O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1 504808235 VLQAUZQGGFXYIL-ATFQUMLSSA-N 298.295 -2.279 50 50 CAGA CN1CCN(C(=O)c2ccc(B(O)O)c(F)c2)CC1 217844518 RKKOTACNEFVADF-UHFFFAOYSA-N 266.081 -1.107 50 50 CAGA Cc1ccc(B(O)O)cc1S(=O)(=O)N1CCOCC1 230534186 WMDBVOKHZSYLFD-UHFFFAOYSA-N 285.130 -1.304 50 50 CAGA COCc1cc(B(O)O)c(COC)cc1B(O)O 169806766 NFMLXZAULPLVSK-UHFFFAOYSA-N 253.856 -2.661 50 50 CAGA in-vitro O=S(=O)(NC1CC1)c1ccc(B(O)O)c(F)c1 230552651 KIKLZHYGMPFKKU-UHFFFAOYSA-N 259.067 -1.054 50 50 CAGA O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccn1 55714 ZISUOLVFOGBKNQ-LHHJGKSTSA-N 289.255 -1.585 50 50 CAGA O=C(NNc1ccccc1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 16490225 BOJPTTLENHUOHV-UKKRHICBSA-N 286.284 -2.434 50 50 CAGA CN(C)CCNC(=O)c1ccc(B(O)O)c(F)c1 169744546 MTDLMDVPZAADKT-UHFFFAOYSA-N 254.070 -1.203 50 50 CAGA C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1 820925015 ZZJLMZYUGLJBSO-LAEOZQHASA-N 287.125 -2.173 50 50 CAGA O=C(c1cccc(B(O)O)c1F)N1CCOCC1 169744707 UQWYKOFZFASCHO-UHFFFAOYSA-N 253.038 -1.022 50 50 CAGA CC(=O)NNC(=O)CCc1ccc(B(O)O)cc1 169746326 CCLRZQKQISTSPU-UHFFFAOYSA-N 250.063 -1.534 50 50 CAGA in-vitro O=C(N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccncc1 15636584 OQAVOTYRCZUZIX-KKQNITIMSA-N 299.283 -2.767 50 50 CAGA O=C(c1cc(B(O)O)ccc1F)N1C[C@H](O)CO1 1875380107 FPLRBBNLKLQPRC-ZETCQYMHSA-N 255.010 -1.746 50 50 CAGA O=C(c1ccc(F)c(B(O)O)c1)N1CCOCC1 169744112 PGPWWCUYTSKDEA-UHFFFAOYSA-N 253.038 -1.022 50 50 CAGA CC(C)=NNC(=O)[C@H](O)[C@@H](O)C(=O)NN=C(C)C 5005166 GTOSLOVUESOCMK-HTQZYQBOSA-N 258.278 -1.268 50 50 CAGA CC(C)C(=O)NS(=O)(=O)c1ccc(B(O)O)cc1 169809158 ULFYGOKHOJNHLQ-UHFFFAOYSA-N 271.103 -1.173 50 50 CAGA in-vitro CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O 13783417 ZSJLQEPLLKMAKR-UOYQFSTFSA-N 265.222 -2.891 50 50 CAGA in-vitro NNC(=O)C(C(=O)NN)[C@H]1CCS(=O)(=O)C1 4017505 DQIPFJNSZJBKRH-BYPYZUCNSA-N 250.280 -2.983 50 50 CAGA O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@H]1O)c1cccnc1 71771906 COFYQNJKFRISJF-PBJGZRIOSA-N 295.251 -2.195 50 50 CAGA NC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)CCl)C2 1875374749 DCPSFMRFKIDPQT-LURJTMIESA-N 280.733 -1.274 50 50 CAGA COc1cc(C(=O)NN)c(OC)cc1C(=O)NN 1857795576 LMKFGEOWEBMUDY-UHFFFAOYSA-N 254.246 -1.089 50 50 CAGA C[C@@H](NC(=O)CCl)C(=O)N1CCS(=O)(=O)CC1 1341509340 BJCDBUIRIVGURW-SSDOTTSWSA-N 282.749 -1.013 50 50 CAGA OB(O)c1ccc(Oc2ccc(B(O)O)cc2)cc1 169745663 DFPCWEXYGPRULG-UHFFFAOYSA-N 257.847 -1.162 50 50 CAGA O[C@@H](Cl)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)Cl 254382345 AAIKUGYQPOPADO-XBQGMCBBSA-N 251.062 -2.456 50 50 CAGA CCOC(=O)CNC(=O)c1ccc(B(O)O)cc1 169747489 BZBZSOPFQYUDJF-UHFFFAOYSA-N 251.047 -1.341 50 50 CAGA Cc1ccc(B(O)O)cc1S(=O)(=O)N1CCN(C)CC1 230549022 YPLZQVXVQDDVTP-UHFFFAOYSA-N 298.173 -1.389 50 50 CAGA NNC(=O)c1cc(Br)cc(B(O)O)c1 169951554 PBQUZBFZHCLUPU-UHFFFAOYSA-N 258.868 -1.268 50 50 CAGA CONS(=O)(=O)c1c(C)cc(B(O)O)cc1C 230540910 QNNARTGXCBIVRK-UHFFFAOYSA-N 259.092 -1.177 50 50 CAGA CN(C)S(=O)(=O)n1cc(B(O)O)c(C(F)(F)F)n1 202743328 JVFGHRKQZUKABG-UHFFFAOYSA-N 287.028 -1.764 50 50 CAGA O=S(=O)(Nc1cccc(B(O)O)c1)N1CCOCC1 169745291 GIJMTWQBKQXNGF-UHFFFAOYSA-N 286.118 -1.645 50 50 CAGA N[C@H]1NC(=O)NC(=O)[C@@H]1I 96032213 XDNVTMUISKGSDB-NCGGTJAESA-N 255.015 -1.086 50 50 CAGA NNC(=O)C(C(=O)NN)[C@@H]1CCS(=O)(=O)C1 3075430 DQIPFJNSZJBKRH-SCSAIBSYSA-N 250.280 -2.983 50 50 CAGA C=CC(=O)NCCNC(=O)c1ccc(B(O)O)cc1F 219447140 VROCFBAGKYSGGQ-UHFFFAOYSA-N 280.064 -1.463 50 50 CAGA N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O 3830274 BNQDCRGUHNALGH-LURJTMIESA-N 257.246 -1.756 50 50 CAGA world N[C@H](CO)C(=O)N/N=C/c1ccc(O)c(O)c1O 19640427 ZYTUVQILDHABLA-XNYMYRDLSA-N 255.230 -1.427 50 50 CAGA in-vitro O=C(c1cc(F)cc(B(O)O)c1)N1CCOCC1 169745313 JTGJWGMJQRLWIY-UHFFFAOYSA-N 253.038 -1.022 50 50 CAGA in-vitro O=S(=O)(c1cccc(B(O)O)c1)N1CCOCC1 169745760 HIKVVOUXXNJGAK-UHFFFAOYSA-N 271.103 -1.613 50 50 CAGA in-vitro Cc1cc(B(O)O)ccc1S(=O)(=O)N1CCN(C)CC1 1772572571 JQFGJJLOYOFDQK-UHFFFAOYSA-N 298.173 -1.389 50 50 CAGA CCOc1ccc(NC(=O)C(=O)NNC(=O)C(N)=O)cc1 5593057 DZBIGNGSCGFFNU-UHFFFAOYSA-N 294.267 -1.344 50 50 CAGA C/C(C#N)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 3942373 ZMELGIPFIBWPHX-GMLQCYRESA-N 259.258 -1.727 50 50 CAGA biogenic,in-vitro CN(C)S(=O)(=O)NCC(=O)NN=Cc1ccncc1 4996152 COSMAIHKUJJFIM-UHFFFAOYSA-N 285.329 -1.072 50 50 CAGA Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1B(O)O 230551189 FGHYYXLOCMFFLV-UHFFFAOYSA-N 298.173 -1.389 50 50 CAGA O=C(N[C@H]1NCCS1)c1cccc(B(O)O)c1 169745769 WWWGENIRBMCXTK-SNVBAGLBSA-N 252.104 -1.284 50 50 CAGA CN(N=O)C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO 3875017 AGRCPNMCOXLKFO-BDVNFPICSA-N 265.222 -3.048 50 50 CAGA in-vitro COc1ccc(B(O)O)cc1N1CCCS1(=O)=O 170001756 BDMNZNARMXPOCI-UHFFFAOYSA-N 271.103 -1.085 50 50 CAGA N#C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO 4097533 FWAYDNJCBHNWQD-JBWLPIRVSA-N 275.257 -2.755 50 50 CAGA biogenic,in-vitro O=C1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1 170016960 KOIJRJMYAZQNLA-UHFFFAOYSA-N 283.114 -1.280 50 50 CAGA NCC(=O)NNC(=O)C(F)(F)C(=O)N1CCOCC1 857762820 FCIFSZASFNGEID-UHFFFAOYSA-N 280.231 -2.413 50 50 CAGA O=CN[C@H](CSSC[C@H](NC=O)C(=O)O)C(=O)O 1620988 AHYQLWRZIWXMJA-OLQVQODUSA-N 296.326 -1.234 50 50 CAGA NC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)CCl)C2 1875374750 DCPSFMRFKIDPQT-ZCFIWIBFSA-N 280.733 -1.274 50 50 CAGA CN1CCN(C(=O)c2cc(B(O)O)ccc2F)CC1 230547795 MUCDVOJGMDHXTG-UHFFFAOYSA-N 266.081 -1.107 50 50 CAGA CN(C)S(=O)(=O)c1ccc(-n2cc(B(O)O)cn2)cc1 170002362 HGTTYNJATARALK-UHFFFAOYSA-N 295.129 -1.198 50 50 CAGA CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O 3831471 ZSJLQEPLLKMAKR-ZYNSJIGGSA-N 265.222 -2.891 50 50 CAGA in-vitro CN(N=O)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O 253714309 ZSJLQEPLLKMAKR-PFCGLBSHSA-N 265.222 -2.891 50 50 CAGA biogenic CC(C)=NNC(=O)[C@@H](O)[C@H](O)C(=O)NN=C(C)C 5005163 GTOSLOVUESOCMK-YUMQZZPRSA-N 258.278 -1.268 50 50 CAGA CO[C@@H]1O[C@H]([C@H](O)C(=O)NNc2ccccc2)[C@H](O)[C@@H]1O 101135714 CIXSAMRBAINFOX-ATFQUMLSSA-N 298.295 -1.416 50 50 CAGA Cc1cc(S(=O)(=O)N2CCOCC2)ccc1B(O)O 169746380 NHJXSFKMSZWBNM-UHFFFAOYSA-N 285.130 -1.304 50 50 CAGA COCN(c1ncc(B(O)O)cn1)S(C)(=O)=O 169951551 RYRQEIDSFOYTPH-UHFFFAOYSA-N 261.068 -2.474 50 50 CAGA Cc1cc(B(O)O)ccc1S(=O)(=O)N1CCOCC1 1772572578 RSFZDLXDBVJEPS-UHFFFAOYSA-N 285.130 -1.304 50 50 CAGA O=CN[C@H](CSSC[C@@H](NC=O)C(=O)O)C(=O)O 1620990 AHYQLWRZIWXMJA-PHDIDXHHSA-N 296.326 -1.234 50 50 CAGA O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O)c1ccncc1 17286321 ZBRCAASZBMWIDA-IXJCVZTISA-N 295.251 -2.195 50 50 CAGA CN1CCN(S(=O)(=O)c2ccccc2B(O)O)CC1 230819575 QOWGKWOHBFPQSS-UHFFFAOYSA-N 284.146 -1.698 50 50 CAGA O[C@H]([C@@H](O)[C@H](O)Cl)[C@@H](O)[C@@H](O)[C@H](O)Cl 254382347 AAIKUGYQPOPADO-YORTWTKJSA-N 251.062 -2.456 50 50 CAGA O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@H]1O)c1ccncc1 4539124 ZBRCAASZBMWIDA-PBJGZRIOSA-N 295.251 -2.195 50 50 CAGA CN1CCN(NC(=O)c2ccc(B(O)O)cc2)CC1 169746692 XCBGUYNOBJPUGE-UHFFFAOYSA-N 263.106 -1.741 50 50 CAGA O=Cc1ccc(OCCN2CCOCC2)c(B(O)O)c1 169978116 ODUKHCVWSADAMI-UHFFFAOYSA-N 279.101 -1.110 50 50 CAGA O=S(=O)(c1ccc(B(O)O)cc1)N1CCOCC1 169745398 BRRALDPVXKGEEE-UHFFFAOYSA-N 271.103 -1.613 50 50 CAGA O=CN[C@@H](CSSC[C@H](NC=O)C(=O)O)C(=O)O 1620987 AHYQLWRZIWXMJA-WDSKDSINSA-N 296.326 -1.234 50 50 CAGA CC[C@H]1[C@]2(C(=O)NC(N)=C2C#N)C(=O)N[C@]1(C)O 230288681 FRHBXASFXOPUMH-DIMCTHFVSA-N 250.258 -1.339 50 50 CAGA O=C(N[C@H]1NCCS1)c1ccc(B(O)O)cc1 169745144 BFIFHURVJIEWKF-SNVBAGLBSA-N 252.104 -1.284 50 50 CAGA O=C1NC(=O)C(=NNC(=O)c2ccncc2)C(=O)N1 3014566 VRNWPOWTBNZMCN-UHFFFAOYSA-N 261.197 -1.467 50 50 CAGA O=C(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccncc1 15636582 OQAVOTYRCZUZIX-DIALMRNHSA-N 299.283 -2.767 50 50 CAGA Cc1ccccc1C(=O)NNC(=O)C(=O)NCCO 2865006 GQJYMQMZIVVPCK-UHFFFAOYSA-N 265.269 -1.135 50 50 CAGA N[C@H](CO)C(=O)NNCc1ccc(O)c(O)c1O 3830273 BNQDCRGUHNALGH-ZCFIWIBFSA-N 257.246 -1.756 50 50 CAGA world CN1CC(=O)OB(c2ccc(B(O)O)cc2)OC(=O)C1 170162612 RXUGTOKUNBZXQV-UHFFFAOYSA-N 276.850 -2.907 50 50 CAGA O=C1c2ccccc2C(=O)N1CCn1cc(B(O)O)cn1 585662428 ZZIBNNJKVPGUSU-UHFFFAOYSA-N 285.068 -1.141 50 50 CAGA O=S(=O)(c1ccccc1B(O)O)n1cccn1 170002123 PVVBPULEOROIJI-UHFFFAOYSA-N 252.060 -1.200 50 50 CAGA Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Cl)c(=O)n1 35635592 LOZPBORRQPATRO-XVFCMESISA-N 261.665 -1.317 50 50 CAGA NC(=O)N/N=C(/C=N/NC(N)=O)[C@H](O)[C@H](O)[C@@H](O)CO 229996886 GVIQLIUQGMZZEW-BLMUKKANSA-N 292.252 -4.260 50 50 CAGA O=S(=O)(c1cccc(B(O)O)c1)N1CCC(O)CC1 230525943 BUEGJMLOCIHSDF-UHFFFAOYSA-N 285.130 -1.488 50 50 CAGA COc1ccc(CC(C(=O)NN)C(=O)NN)cc1 3158862 ZOXPQZQGIRBMRT-UHFFFAOYSA-N 252.274 -1.166 50 50 CAGA O=C(N[C@@H]1NCCS1)c1ccc(B(O)O)cc1 169745143 BFIFHURVJIEWKF-JTQLQIEISA-N 252.104 -1.284 50 50 CAGA O=C(c1cc(B(O)O)ccc1F)N1CCOCC1 169745372 DLQOQRNXQBBPSO-UHFFFAOYSA-N 253.038 -1.022 50 50 CAGA in-vitro CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O 3831470 ZSJLQEPLLKMAKR-XUVCUMPTSA-N 265.222 -2.891 50 50 CAGA in-vitro O=C1NC(=O)C(=NNC(=O)c2ccccn2)C(=O)N1 2897836 TZBXJWAHYIRTJG-UHFFFAOYSA-N 261.197 -1.467 50 50 CAGA CC[C@@H]1[C@](C)(O)NC(=O)[C@@]12C(=O)NC(N)=C2C#N 230288691 FRHBXASFXOPUMH-LIEZGIJOSA-N 250.258 -1.339 50 50 CAGA CCN1CCN(S(=O)(=O)c2ccccc2B(O)O)CC1 230819628 XQIAQQZWZZXAAR-UHFFFAOYSA-N 298.173 -1.307 50 50 CAGA CCOC(=O)CNC(=O)c1cccc(B(O)O)c1 169747488 WUHXILDYIOTKOQ-UHFFFAOYSA-N 251.047 -1.341 50 50 CAGA COCCNS(=O)(=O)c1ccc(B(O)O)cc1 203534726 PNNBBUKGGKVDKY-UHFFFAOYSA-N 259.092 -1.709 50 50 CAGA O=C(Nc1cccc(B(O)O)c1)Nc1cccc(B(O)O)c1 169746090 UQUQNYFFKZOTSS-UHFFFAOYSA-N 299.888 -1.310 50 50 CAGA in-vitro O=C(NNc1ccccc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO 4416418 BOJPTTLENHUOHV-GWOFURMSSA-N 286.284 -2.434 50 50 CAGA NC(=O)NN=CC(=NNC(N)=O)[C@H](O)[C@@H](O)[C@H](O)CO 252678860 GVIQLIUQGMZZEW-SRQIZXRXSA-N 292.252 -4.260 50 50 CAGA biogenic CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 3977737 ZSJLQEPLLKMAKR-GKHCUFPYSA-N 265.222 -2.891 50 50 CAGA biogenic,fda O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Cl)c(=O)[nH]1 6091558 XOTUXDQKWDTKSI-XVFCMESISA-N 262.649 -1.605 50 50 CAGA N[C@@H]1NC(=O)NC(=O)[C@@H]1I 96032211 XDNVTMUISKGSDB-JCYAYHJZSA-N 255.015 -1.086 50 50 CAGA O=S(=O)(c1cc(B(O)O)ccc1F)N1CCOCC1 230555019 CQLKRRBTZFILPW-UHFFFAOYSA-N 289.093 -1.474 50 50 CAGA O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccco1 56139 UCOJYWKTLPVPHQ-VZUCSPMQSA-N 263.213 -1.256 50 50 CAGA CCNCCNC(=O)c1ccc(F)c(B(O)O)c1 169744269 UBDRCBYERBTPRG-UHFFFAOYSA-N 254.070 -1.155 50 50 CAGA COc1ccc(S(=O)(=O)N(C)C)cc1B(O)O 230547276 ZXOICVGQXNCOTK-UHFFFAOYSA-N 259.092 -1.375 50 50 CAGA CN1CCN(CCOc2ccc(B(O)O)cc2)CC1 203191725 JHNJMVDIFIIIMX-UHFFFAOYSA-N 264.134 -1.007 50 50 CAGA OB(O)c1cccc2c1oc1c(B(O)O)cccc12 217598125 CNLVLSQUPFGERC-UHFFFAOYSA-N 255.831 -1.054 50 50 CAGA CN1CCN(S(=O)(=O)c2cccc(B(O)O)c2)CC1 230819306 ZLXQUGXUIZMDPU-UHFFFAOYSA-N 284.146 -1.698 50 50 CAGA CN(C)S(=O)(=O)c1cc(F)c(F)cc1B(O)O 230534685 YSWHHDQOWOJJFF-UHFFFAOYSA-N 265.046 -1.105 50 50 CAGA CCS(=O)(=O)N1CCN(c2ccc(B(O)O)cc2)CC1 170002160 OVWBDFPFKVCXJA-UHFFFAOYSA-N 298.173 -1.162 50 50 CAGA O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 504808237 VLQAUZQGGFXYIL-UYNYGYNWSA-N 298.295 -2.279 50 50 CAGA CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O 4245682 ZSJLQEPLLKMAKR-OVHBTUCOSA-N 265.222 -2.891 50 50 CAGA O=S(=O)(NCc1ccc(B(O)O)cc1)C1CC1 204105541 JPKQLUSZZBFWFK-UHFFFAOYSA-N 255.104 -1.052 50 50 CAGA Cc1ccc(S(=O)(=O)N2CCOCC2)cc1B(O)O 169745688 IGDNJOSXZREONA-UHFFFAOYSA-N 285.130 -1.304 50 50 CAGA O[C@@H](Cl)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)Cl 254382341 AAIKUGYQPOPADO-SCCKRLBHSA-N 251.062 -2.456 50 50 CAGA CC1(C)[C@H]2SCC(=O)N2CCN1CC(=O)NN 35896957 WFOSPHPMCGIEQZ-SECBINFHSA-N 258.347 -1.028 50 50 CAGA O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 504808236 VLQAUZQGGFXYIL-OOTJXSFTSA-N 298.295 -2.279 50 50 CAGA CN1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1 170002735 WTIRVOVQNGLJIQ-UHFFFAOYSA-N 284.146 -1.698 50 50 CAGA O=C(NNC(CO)CO)C(=O)NNC(CO)CO 71772679 AFMUVACRANNRAK-UHFFFAOYSA-N 266.254 -5.066 50 50 CAGA NC(=O)N/N=C(/C=N/NC(N)=O)[C@H](O)[C@@H](O)[C@@H](O)CO 229996876 GVIQLIUQGMZZEW-XQLKZKAISA-N 292.252 -4.260 50 50 CAGA COC(=O)CCNC(=O)c1cccc(B(O)O)c1 169808853 HOSNWHARMRFHGM-UHFFFAOYSA-N 251.047 -1.341 50 50 CAGA COc1ccc(B(O)O)cc1S(=O)(=O)N(C)C 230548921 DLZBEMZKWQBTOM-UHFFFAOYSA-N 259.092 -1.375 50 50 CAGA CO[C@@H]1O[C@H]([C@H](O)C(=O)NNc2ccccc2)[C@@H](O)[C@@H]1O 25662796 CIXSAMRBAINFOX-CCJOIDDDSA-N 298.295 -1.416 50 50 CAGA C[C@H](NC(=O)CCl)C(=O)N1CCS(=O)(=O)CC1 1341509350 BJCDBUIRIVGURW-ZETCQYMHSA-N 282.749 -1.013 50 50 CAGA O=C(N/N=C/[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O)c1ccncc1 114096862 ZBRCAASZBMWIDA-RYFXCFNLSA-N 295.251 -2.195 50 50 CAGA CN1CCN(C(=O)c2cc(F)cc(B(O)O)c2)CC1 230549631 XJSSVWQSEQZXSB-UHFFFAOYSA-N 266.081 -1.107 50 50 CAGA OB(O)c1ccc(OCCN2CCOCC2)nc1 169810245 VSWGCXOYZINISV-UHFFFAOYSA-N 252.079 -1.528 50 50 CAGA CC(=O)OCC(=O)N(N)[C@@H]1CCS(=O)(=O)C1 757129148 TWGSNAWSHMBSFA-SSDOTTSWSA-N 250.276 -1.561 50 50 CAGA